1,3-dichloro-2-methylbutane-2,3-diol

C5H10Cl2O2 — CID 130737307

IUPAC1,3-dichloro-2-methylbutane-2,3-diol
SMILESCC(O)(Cl)C(C)(O)CCl
InChIInChI=1S/C5H10Cl2O2/c1-4(8,3-6)5(2,7)9/h8-9H,3H2,1-2H3
InChIKeyRUGVFMRCXJHDAZ-UHFFFAOYSA-N
MW173.04 g/mol
LogP0.92
Rot. Bonds2

About 1,3-dichloro-2-methylbutane-2,3-diol

1,3-dichloro-2-methylbutane-2,3-diol (PubChem CID 130737307) has the molecular formula C5H10Cl2O2 and a molecular weight of 173.04 g/mol. Its IUPAC name is 1,3-dichloro-2-methylbutane-2,3-diol.

Molecular Properties

Compound Name1,3-dichloro-2-methylbutane-2,3-diol
PubChem CID130737307
Molecular FormulaC5H10Cl2O2
Molecular Weight173.04 g/mol
Exact Mass172.01
IUPAC Name1,3-dichloro-2-methylbutane-2,3-diol
SMILESCC(O)(Cl)C(C)(O)CCl
InChIInChI=1S/C5H10Cl2O2/c1-4(8,3-6)5(2,7)9/h8-9H,3H2,1-2H3
InChIKeyRUGVFMRCXJHDAZ-UHFFFAOYSA-N
XLogP0.92
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.04
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-chloro-2-methylpropan-2-ol;vanadium
CID 158704639
1,1,2-trichloropropane-1,2-diol
CID 87301844
dichloromethane;2-methylpropan-2-ol
CID 18914702
1,1,2-trichloroethanol
CID 14671512
1,1,2-trichloroethanol
CID 176909401
1,1,2-trichloroethyl N-methylcarbamate
CID 173025511
(2S)-3-chloro-2-methylpropane-1,2-diol
CID 10866331
2,5-dichlorohexane-2,5-diol
CID 151144167
1,1,2-trichloroethyl 2,2-dibromopropanoate
CID 87184410
1,1,1,2-tetrachloroethane
CID 12418
1,2,2,3-tetrachloropropane-1,1-diol
CID 168876220
propan-2-one;1,1,1,2-tetrachloroethane
CID 19428789

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-methylbutane-2,3-diol?
The IUPAC name of 1,3-dichloro-2-methylbutane-2,3-diol (CID 130737307) is 1,3-dichloro-2-methylbutane-2,3-diol.
What is the SMILES notation for 1,3-dichloro-2-methylbutane-2,3-diol?
The canonical SMILES for 1,3-dichloro-2-methylbutane-2,3-diol is CC(O)(Cl)C(C)(O)CCl.
What is the InChIKey of 1,3-dichloro-2-methylbutane-2,3-diol?
The InChIKey is RUGVFMRCXJHDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10Cl2O2/c1-4(8,3-6)5(2,7)9/h8-9H,3H2,1-2H3.
What are the key properties of 1,3-dichloro-2-methylbutane-2,3-diol?
1,3-dichloro-2-methylbutane-2,3-diol has a molecular weight of 173.04 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-methylbutane-2,3-diol is sourced from PubChem (CID 130737307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).